Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	16326
Common Name:	PE(P-18:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name:	1-(1Z-octadecenyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycero-3-phosphoethanolamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	779.5829 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C45H82NO7P
InChIKey:	TVTRPEJBOGUHBJ-IKHSQHJKSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoethanolamines [GP02]
LIPID MAPS subclass:	1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]
SMILES:	CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)O[C@H](CO/C=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52925094
LIPID MAPS ID:	LMGP02030061
HMDB ID:	HMDB0011391
Chemspider ID:	24769275

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y